Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-2.699 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.026 eVThe energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures. |
Density3.07 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiV(OF)2 |
Band Gap2.084 eVIn general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic. |
Hermann MauguinP2/c [13] |
Hall-P 2yc |
Point Group2/m |
Crystal Systemmonoclinic |
Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 75.3 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 1> | 251.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 175.0 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 225.8 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 87.5 |
BaF2 (mp-1029) | <1 0 0> | <1 0 -1> | 151.1 |
BaF2 (mp-1029) | <1 1 0> | <1 1 -1> | 274.9 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 236.4 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 29.2 |
GaN (mp-804) | <1 1 1> | <1 1 -1> | 274.9 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 145.8 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 262.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 -1> | 157.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 276.0 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 -1> | 274.9 |
InAs (mp-20305) | <1 1 0> | <1 1 -1> | 274.9 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 262.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 -1> | 274.9 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 50.3 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 145.8 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 50.3 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 233.4 |
AlN (mp-661) | <1 1 1> | <1 1 -1> | 196.4 |
LiF (mp-1138) | <1 0 0> | <1 0 -1> | 151.1 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 301.1 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 29.5 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 262.5 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 326.2 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 150.6 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 225.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 87.5 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 262.5 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 276.0 |
YVO4 (mp-19133) | <1 0 1> | <1 1 -1> | 274.9 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 204.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 87.5 |
TePb (mp-19717) | <1 0 0> | <1 0 1> | 251.7 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 301.1 |
TePb (mp-19717) | <1 1 1> | <1 0 1> | 151.0 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 348.9 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 193.8 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 175.6 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 251.7 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 301.1 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 87.5 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 204.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 -1> | 60.4 |
Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 151.0 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 225.8 |
Te2Mo (mp-602) | <1 0 1> | <1 0 -1> | 271.9 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiFeF4 (mp-777785) | 0.4265 | 0.064 | 3 |
MgWO4 (mp-609151) | 0.2681 | 0.027 | 3 |
TiCrO4 (mp-773450) | 0.4499 | 0.071 | 3 |
CoTeO4 (mp-771855) | 0.4411 | 0.242 | 3 |
Mn3SbO8 (mp-774390) | 0.4369 | 0.097 | 3 |
LiFe5(OF2)4 (mp-782691) | 0.4396 | 0.081 | 4 |
CaNiWO6 (mvc-14986) | 0.4213 | 0.303 | 4 |
LiV4CuO12 (mp-775536) | 0.4962 | 0.083 | 4 |
LiVOF3 (mp-764787) | 0.5146 | 0.017 | 4 |
Mn3V2Co3O16 (mp-770130) | 0.4986 | 0.341 | 4 |
VO2 (mvc-12615) | 0.4580 | 0.157 | 2 |
WN2 (mvc-15427) | 0.3892 | 0.201 | 2 |
FeO2 (mvc-15000) | 0.3765 | 0.381 | 2 |
VO2 (mp-777858) | 0.4502 | 0.063 | 2 |
TiO2 (mp-1840) | 0.4580 | 0.020 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Li_sv V_pv O F |
Final Energy/Atom-6.1394 eV |
Corrected Energy-81.6684 eV
Uncorrected energy = -73.6724 eV
Composition-based energy adjustment (-0.687 eV/atom x 4.0 atoms) = -2.7480 eV
Composition-based energy adjustment (-0.462 eV/atom x 4.0 atoms) = -1.8480 eV
Composition-based energy adjustment (-1.700 eV/atom x 2.0 atoms) = -3.4000 eV
Corrected energy = -81.6684 eV
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Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)